1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C19H27IN4O — CID 111900054

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccnc1OCC.I
InChIInChI=1S/C19H26N4O.HI/c1-4-20-19(22-13-16-9-6-8-15(3)12-16)23-14-17-10-7-11-21-18(17)24-5-2;/h6-12H,4-5,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyVCMBBTKOXIRKOC-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.66
Rot. Bonds7

About 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900054) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900054
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccnc1OCC.I
InChIInChI=1S/C19H26N4O.HI/c1-4-20-19(22-13-16-9-6-8-15(3)12-16)23-14-17-10-7-11-21-18(17)24-5-2;/h6-12H,4-5,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyVCMBBTKOXIRKOC-UHFFFAOYSA-N
XLogP3.66
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111844144
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899778
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857249
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900912
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200711

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900054) is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1cccnc1OCC.I.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VCMBBTKOXIRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-4-20-19(22-13-16-9-6-8-15(3)12-16)23-14-17-10-7-11-21-18(17)24-5-2;/h6-12H,4-5,13-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).